GENERAL INFO

Title: 000292389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -913.278287446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6975 4.3929 -0.8576 8.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1921 -106.3532 -112.3256 -16.3336 -1.1378 -4.8469

JOB |

Energies

Energy Value Units
SCF Done: -913.278288000 Eh
Zero-point correction 0.186370 Eh
Thermal correction to Energy 0.201385 Eh
Thermal correction to Enthalpy 0.202329 Eh
Thermal correction to Gibbs Free Energy 0.144063 Eh
Sum of electronic and zero-point Energies -913.091918 Eh
Sum of electronic and thermal Energies -913.076903 Eh
Sum of electronic and thermal Enthalpies -913.075959 Eh
Sum of electronic and thermal Free Energies -913.134225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6412 4.4886 0.7989 8.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7007 -106.6930 -112.6795 16.9104 -1.6032 4.1742

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